(3R,4R)-4-(azepan-1-yl)-1-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-3-ol

• ChemBase ID: 509209
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCCCCC3)CC2)O)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H28N4O3/c26-19-8-4-3-7-15(19)16-13-17(23-22-16)21(28)25-12-9-18(20(27)14-25)24-10-5-1-2-6-11-24/h3-4,7-8,13,18,20,26-27H,1-2,5-6,9-12,14H2,(H,22,23)/t18-,20-/m1/s1
• InChIKey: SHYNDZXRGZDMGZ-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.69196
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5394548
• LogD (pH = 7.4): -0.30636993
• Log P: 0.7163448
• Molar Refractivity: 108.531 cm^3
• Polarizability: 42.47749 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.39
• LOG S: -1.76
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 3